| Properties | Image |
|---|
| MNX_ID | MNXM1106805 |
 |
| reference | metacycM:CPD-16560 |
| formula | C46H54O28 |
| global charge | 0 |
| mol weight | 1054.91 |
| InChIKey | IPRXGGCUJGQBGA-FGMFUZAMSA-N |
| InChI | InChI=1S/C46H54O28/c1-14-28(51)33(56)37(60)43(67-14)66-13-27-32(55)36(59)40(63)46(74-27)71-24-10-19-20(48)8-18(9-23(19)70-41(24)16-6-21(49)29(52)22(50)7-16)69-45-39(62)35(58)31(54)26(73-45)12-65-42(64)15-2-4-17(5-3-15)68-44-38(61)34(57)30(53)25(11-47)72-44/h2-10,14,25-28,30-40,43-47,51,53-63H,11-13H2,1H3,(H3-,48,49,50,52)/t14-,25+,26+,27+,28-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C([O-])C=C(O[C@@H]5O[C@H](COC(=O)C6=CC=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C46H54O28/c1-14-28(51)33(56)37(60)43(67-14)66-13-27-32(55)36(59)40(63)46(74-27)71-24-10-19-20(48)8-18(9-23(19)70-41(24)16-6-21(49)29(52)22(50)7-16)69-45-39(62)35(58)31(54)26(73-45)12-65-42(64)15-2-4-17(5-3-15)68-44-38(61)34(57)30(53)25(11-47)72-44/h2-10,14,25-28,30-40,43-47,51,53-63H,11-13H2,1H3,(H3-,48,49,50,52)/t14-,25+,26+,27+,28-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:14]1[C@H:28]([OH:51])[C@@H:33]([OH:56])[C@@H:37]([OH:60])[C@H:43]([O:66][CH2:13][C@@H:27]2[C@@H:32]([OH:55])[C@H:36]([OH:59])[C@@H:40]([OH:63])[C@H:46]([O:71][C:24]3=[C:41]([C:16]4=[CH:6][C:21]([OH:49])=[C:29]([O-:52])[C:22]([OH:50])=[CH:7]4)[O:70][C:23]4=[CH:9][C:18](=[O+:69][C@H:45]5[C@H:39]([OH:62])[C@@H:35]([OH:58])[C@H:31]([OH:54])[C@@H:26]([CH2:12][O:65][C:42]([C:15]6=[CH:3][CH:5]=[C:17]([O:68][C@H:44]7[C@H:38]([OH:61])[C@@H:34]([OH:57])[C@H:30]([OH:53])[C@@H:25]([CH2:11][OH:47])[O:72]7)[CH:4]=[CH:2]6)=[O:64])[O:73]5)[CH:8]=[C:20]([OH:48])[C:19]4=[CH:10]3)[O:74]2)[O:67]1 |
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